2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid

C17H23NO2S — CID 79995147

IUPAC2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC12CC3CC(C)(C1)CC(c1nc(CC(=O)O)cs1)(C3)C2
InChIInChI=1S/C17H23NO2S/c1-15-4-11-5-16(2,8-15)10-17(6-11,9-15)14-18-12(7-21-14)3-13(19)20/h7,11H,3-6,8-10H2,1-2H3,(H,19,20)
InChIKeyYHNSDMVVKRAXCZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.02
Rot. Bonds3

About 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 79995147) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID79995147
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC12CC3CC(C)(C1)CC(c1nc(CC(=O)O)cs1)(C3)C2
InChIInChI=1S/C17H23NO2S/c1-15-4-11-5-16(2,8-15)10-17(6-11,9-15)14-18-12(7-21-14)3-13(19)20/h7,11H,3-6,8-10H2,1-2H3,(H,19,20)
InChIKeyYHNSDMVVKRAXCZ-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid
CID 116744490
2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 114768274
2-(2-cyclopentyl-1,3-thiazol-4-yl)acetic acid
CID 60922034
2-[2-(3-ethylcyclopentyl)-1,3-thiazol-4-yl]acetic acid
CID 65409041
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569218
(3R,5R)-3,5-dimethyl-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]adamantane-1-carboxamide
CID 98335894
5-(3,5-dimethyl-1-adamantyl)-1,3,4-thiadiazol-2-amine
CID 44782527
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
4-bromo-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-1,3-thiazole
CID 172916098
2-(2-amino-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 13017673
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid (CID 79995147) is 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid is CC12CC3CC(C)(C1)CC(c1nc(CC(=O)O)cs1)(C3)C2.
What is the InChIKey of 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YHNSDMVVKRAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-15-4-11-5-16(2,8-15)10-17(6-11,9-15)14-18-12(7-21-14)3-13(19)20/h7,11H,3-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 305.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 79995147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).